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Monte Carlo simulation of models for biological systems: thermodynamic properties and small-angle scattering from collections of interacting binary mixtures of spheres by Bo Sjöberg is a Materials Science article available to read on EtoBox.

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As models for highly concentrated biological and other colloidal systems, computer simulations using Monte Carlo (MC) methods are used to study two bidisperse systems of spheres, one system consisting of mixtures of hard spheres and the other consisting of mixtures of hard spheres and spheres having an additional repulsive potential. First, the nonideal parts of the chemical potentials \beta \mu \_{ i}^{\rm ni} (__i__= 1, 2) are obtained by using Widom's test particle method. From the chemical potentials the osmotic compression factor__Z__is obtained by Gibbs–Duhem integration of \beta \mu \_{ i}^{\rm ni}. For the hard-particle model, comparison is also made with__Z__values calculated from the pair correlation functions__p__~__ij__~at contact, and with__Z__values obtained using an analytical expression based on Percus–Yevick theory. Next, the normalized isothermal compressibility ρ__kT__χ~__T__~is obtained from \beta \mu \_{ i}^{\rm ni},__via__the Gibbs–Duhem values of__Z__. During the MC simulations the partial structure factors__S__~__ij__~are also calculated by Debye double summation and by averaging over the cubic MC cell. The latter parameters are used to calculate the corresp

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Author

Bo Sjöberg

Publisher

International Union of Crystallography; Blackwell Publishing Inc.; International Union of Crystallography (IUCr) (ISSN 0021-8898)

Published

2003

Language

EN

Field

Materials Science (Physical Sciences)